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Sep 23, 2021Open    Access

GGA + U Approximation: An Improved Density Functional Theory of Optical Properties of CaH2

Uko Ofe, Anthony Lordson Amana, Nsed A. Akonjom
In this paper, the optical properties of CaH2, in orthorhombic structure, with space group, , in crystal system (Co2Si-type) have been investigated carefully. The theoretical milieu of the correlation between the dielectric function with other optical constants has been investigated. The real and the imaginary parts of the dielectric function have besides, been inspected accurately. The outcome of the exchange correlation potentials implemented (GGA and GGA U) to the abso...
Open Access Library J.   Vol.8, 2021
Doi:10.4236/oalib.1107293


May 27, 2021Open    Access

Statistical Theory of Two-Component Crystal I-Case of One Dimensional Crystal

Molhem Assef
The Unsymmetrized Self-Consistent Field Method (USCFM) has applied to a linear infinite chain consisting of two different particles. Expanding the self-consistent potential in power series of the lattice displacement, and taking the anharmonicity up to the fifth order, we show that all thermodynamic properties can be found in terms of two universal functions M1(α)M1(β)...
Open Access Library J.   Vol.8, 2021
Doi:10.4236/oalib.1107433


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